Project name: 633602d6f093ca6

Status: done

Started: 2025-03-04 00:41:41
Chain sequence(s) A: MNNKVIFAALIEEAIDMVAEILTAAGHAKYAIIFEKEMKKEEPFNPYKFTAKHNPLMVTLARVMTYMDRVKRLLKGIYTVGVAKYAIKQLKYLLTRDMVRKFKIDKSDMEAVLEVIITAYNILTSEG
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/633602d6f093ca6/tmp/folded.pdb                (00:04:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:52)
Show buried residues
Minimal score value
-4.224
Maximal score value
1.4367
Average score
-0.9303
Total score value
-118.1428
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.6768
2 N A -0.5350
3 N A -0.6916
4 K A -0.5928
5 V A 1.1844
6 I A 0.8001
7 F A 0.0000
8 A A -0.0713
9 A A -0.2931
10 L A -0.5291
11 I A 0.0000
12 E A -2.6078
13 E A -2.5332
14 A A 0.0000
15 I A 0.0000
16 D A -3.1274
17 M A -1.9552
18 V A 0.0000
19 A A -1.6022
20 E A -2.0247
21 I A -1.3479
22 L A 0.0000
23 T A -0.7881
24 A A -0.5604
25 A A -1.0226
26 G A -1.1075
27 H A -0.9634
28 A A -0.6546
29 K A -1.0305
30 Y A 0.0000
31 A A 0.0000
32 I A 0.6111
33 I A 0.0584
34 F A 0.0000
35 E A -2.3662
36 K A -2.4249
37 E A -2.7382
38 M A 0.0000
39 K A -4.0061
40 K A -4.2240
41 E A -3.8659
42 E A -3.6533
43 P A -2.1966
44 F A -1.8639
45 N A -1.5634
46 P A -0.7510
47 Y A 0.0468
48 K A -1.5092
49 F A -0.9086
50 T A -0.8969
51 A A -1.0115
52 K A -2.2136
53 H A -1.8045
54 N A -1.1209
55 P A -0.6370
56 L A -0.0370
57 M A 0.0000
58 V A -0.1805
59 T A 0.0000
60 L A 0.0000
61 A A 0.0000
62 R A -1.4971
63 V A 0.0000
64 M A 0.0000
65 T A -0.9936
66 Y A 0.0000
67 M A 0.0000
68 D A 0.0000
69 R A -0.3557
70 V A 0.0000
71 K A -1.0726
72 R A -0.9265
73 L A 0.0000
74 L A -0.5734
75 K A -1.3457
76 G A -0.0372
77 I A 1.4367
78 Y A 0.8706
79 T A 0.8652
80 V A 1.3383
81 G A 0.1696
82 V A 0.4621
83 A A 0.0000
84 K A -1.2088
85 Y A -0.6622
86 A A 0.0000
87 I A 0.0000
88 K A -2.0680
89 Q A -1.3905
90 L A 0.0000
91 K A -2.1879
92 Y A -0.6428
93 L A 0.0000
94 L A 0.0000
95 T A -2.3445
96 R A -2.9518
97 D A -2.0540
98 M A 0.0000
99 V A -3.1247
100 R A -3.5360
101 K A -2.1448
102 F A 0.0000
103 K A -3.2416
104 I A 0.0000
105 D A -3.6682
106 K A -3.6256
107 S A -2.2641
108 D A -2.2939
109 M A 0.0000
110 E A -2.8041
111 A A -1.5791
112 V A 0.0000
113 L A 0.0000
114 E A -1.9642
115 V A -1.0621
116 I A 0.0000
117 I A -0.6996
118 T A -0.3172
119 A A 0.0000
120 Y A 0.0000
121 N A -1.1560
122 I A -0.7033
123 L A -0.5193
124 T A -0.6848
125 S A -1.4202
126 E A -2.1994
127 G A -1.3308
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0983 1.7461 View CSV PDB
4.5 -1.1738 1.7491 View CSV PDB
5.0 -1.2689 1.7582 View CSV PDB
5.5 -1.3604 1.7838 View CSV PDB
6.0 -1.4183 1.8445 View CSV PDB
6.5 -1.4187 1.9535 View CSV PDB
7.0 -1.361 2.101 View CSV PDB
7.5 -1.2639 2.2677 View CSV PDB
8.0 -1.1463 2.4417 View CSV PDB
8.5 -1.0176 2.6175 View CSV PDB
9.0 -0.8813 2.7924 View CSV PDB